A multifunctional material of two-dimensional g-C4N3/graphene bilayer
A multifunctional material of two-dimensional g-C4N3/graphene bilayer
复制标题
二维g-C4N3/石墨烯双层多功能材料
DOI：
10.1039/c6cp03946d
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发表时间：
2016-09-28
影响因子：
3.3
通讯作者：
Zhang, Jianmin
中科院分区：
文献类型：
--
作者：
Cui, Jie;Liang, Shuhua;Zhang, Jianmin
利用第一性原理计算，我们提出了一种在自旋电子学和光催化领域具有巨大潜力的g-C4N3/石墨烯双分子层多功能材料。在g-C4N3/石墨烯双分子层中，N原子产生局域自旋极化，p掺杂石墨烯表现出高载流子密度，这使得这种纳米复合材料成为自旋电子应用的完美候选材料。同时，两层之间发生的电荷再分配也促进了光生电子-空穴对的分离。此外，C原子在g-C4N3中的包合完全关闭了g-C4N3/石墨烯的带隙，并在费米能附近诱导出更多能级，因此g-C4N3/石墨烯双分子层比g-C4N3/石墨烯双分子层表现出更强的可见光吸收。
Using first-principles calculations, we present a multifunctional material of g-C4N3/graphene bilayer with great potentials in the field of spintronics and photocatalysis. In g-C4N3/graphene bilayer, N atoms create localized spin polarization and p-doped graphene shows high charge carrier density, which makes this nanocomposite a perfect candidate for spintronic applications. Meanwhile, the charge redistribution occurred between the two layers also facilitates the separation of photogenerated electron-hole pairs. Moreover, the inclusion of C atoms into g-C4N3 closes the band gap of g-C4N3/graphene completely and induces more levels near the Fermi energy, and thus the g-C4N3/graphene bilayer displays enhanced visible light absorption compared to the g-C4N3/graphene bilayer.